(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol

C55H106O7Si3 — CID 139252527

IUPAC(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@@H]1C[C@@H]([C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\CO)OC(C)(C)O1
InChIInChI=1S/C55H106O7Si3/c1-27-28-30-39(3)48(57)45(9)51(62-65(25,26)54(16,17)18)43(7)36-38(2)35-42(6)49(60-63(21,22)52(10,11)12)41(5)32-33-46-37-47(59-55(19,20)58-46)44(8)50(40(4)31-29-34-56)61-64(23,24)53(13,14)15/h27-33,35,39-51,56-57H,1,34,36-37H2,2-26H3/b30-28-,31-29-,33-32-,38-35-/t39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+/m0/s1
InChIKeyLRYJIRJPNRPPPZ-KAIFQFCSSA-N
MW963.70 g/mol
LogP15.06
Rot. Bonds24

About (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol

(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol (PubChem CID 139252527) has the molecular formula C55H106O7Si3 and a molecular weight of 963.70 g/mol. Its IUPAC name is (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol.

Molecular Properties

Compound Name(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
PubChem CID139252527
Molecular FormulaC55H106O7Si3
Molecular Weight963.70 g/mol
Exact Mass962.72
IUPAC Name(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@@H]1C[C@@H]([C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\CO)OC(C)(C)O1
InChIInChI=1S/C55H106O7Si3/c1-27-28-30-39(3)48(57)45(9)51(62-65(25,26)54(16,17)18)43(7)36-38(2)35-42(6)49(60-63(21,22)52(10,11)12)41(5)32-33-46-37-47(59-55(19,20)58-46)44(8)50(40(4)31-29-34-56)61-64(23,24)53(13,14)15/h27-33,35,39-51,56-57H,1,34,36-37H2,2-26H3/b30-28-,31-29-,33-32-,38-35-/t39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+/m0/s1
InChIKeyLRYJIRJPNRPPPZ-KAIFQFCSSA-N
XLogP15.06
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.70
LogP ≤ 515.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol with MolForge

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Related Compounds

(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
CID 11071552
(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol
CID 24740598
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
[(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-2,4,6,10-tetramethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane
CID 25107595
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 134834232
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-3,6-dihydro-2H-pyran-6-ol
CID 134939960
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
CID 134982262

Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol?
The IUPAC name of (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol (CID 139252527) is (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol.
What is the SMILES notation for (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol?
The canonical SMILES for (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@@H]1C[C@@H]([C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\CO)OC(C)(C)O1.
What is the InChIKey of (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol?
The InChIKey is LRYJIRJPNRPPPZ-KAIFQFCSSA-N. The full InChI is InChI=1S/C55H106O7Si3/c1-27-28-30-39(3)48(57)45(9)51(62-65(25,26)54(16,17)18)43(7)36-38(2)35-42(6)49(60-63(21,22)52(10,11)12)41(5)32-33-46-37-47(59-55(19,20)58-46)44(8)50(40(4)31-29-34-56)61-64(23,24)53(13,14)15/h27-33,35,39-51,56-57H,1,34,36-37H2,2-26H3/b30-28-,31-29-,33-32-,38-35-/t39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+/m0/s1.
What are the key properties of (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol?
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol has a molecular weight of 963.70 g/mol, XLogP of 15.06, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol is sourced from PubChem (CID 139252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).